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The mol­ecules of the title compound, C25H24N2, are connected by inter­molecular N—H...N hydrogen bonds to form dimers. The crystal packing is stabilized by van der Waals forces.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807028565/bq2023sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807028565/bq2023Isup2.hkl
Contains datablock I

CCDC reference: 657723

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.060
  • wR factor = 0.184
  • Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C4
Alert level C PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.25 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.68 Ratio
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

Pyrazoles are an important class of heteroaromatic ring systems that find extensive use in the pharmaceutical industry (Aggarwal et al., 2003; Stephen et al., 2006), and have received much more interesting in what concerns the N—H···N hydrogen bonds network in their crystals (Claramunt et al., 2006; Hayter et al., 2006). In the crystal structure of the title compound (I) (Fig. 1), the molecules are connected by N—H···N intermolecular hydrogen bonds to form dimer, with the N···H hydrogen bonds distance of 2.25 (3) Å. The pyrazolyl ring makes dihedral angles of 9.18° and 11.60° with two benzene rings (C5—C10) and (C14—C19), respectively. The crystal packing is stabilized by van der Waals forces.

Related literature top

For related literature, see: Aggarwal et al. (2003); Claramunt et al. (2006); Hayter et al. (2006); Stephen & Swaminathan (2006).

Experimental top

Hydrazine monohydrate (3 ml) in ethol (10 ml) was added dropwise to a refluxing ethanol (30 ml) solution of the appropriate 1-(4-tert-butylphenyl)-3-(4-phenylphenyl) propane-1,3-dione (3.56 g). The solution was refluxed for 3 h and removed by evaporation, the residual solid was recrystallized from dilute ethanol solution to give the title compound (I) (yield 2.75 g, 78.1%, m.p. 495 K). Crystals suitable for X-ray diffraction were grown by slow evaporation of the CH2Cl2—EtOH (1:2) solutions at room temperature. Spectroscopic analysis, 1H NMR (CDCl3, 400 MHz): 1.34(s, 9H, C(CH3)3), 6.10(s, 1H, pyrazolyl N—H), 6.89(s, 1H, pyrazolyl C—H), 7.36–7.47(m, 5H, Ar—H), 7.58–7.62(m, 4H, Ar—H), 7.72(d, 2H, 8.4 Hz, Ar—H), 7.83(d, 2H, 8.4 Hz, Ar—H); analysis, calculated for C25H24N2: C 85.19, H 6.86%, N 7.95%; found: C 85.25, H 6.85%; N 7.94%.

Refinement top

The H atoms were included in the riding model approximation with C—H = 0.93 to 0.97 Å and with Uiso(H) = 1.2 (1.5 for methyl) Ueq(C).

Structure description top

Pyrazoles are an important class of heteroaromatic ring systems that find extensive use in the pharmaceutical industry (Aggarwal et al., 2003; Stephen et al., 2006), and have received much more interesting in what concerns the N—H···N hydrogen bonds network in their crystals (Claramunt et al., 2006; Hayter et al., 2006). In the crystal structure of the title compound (I) (Fig. 1), the molecules are connected by N—H···N intermolecular hydrogen bonds to form dimer, with the N···H hydrogen bonds distance of 2.25 (3) Å. The pyrazolyl ring makes dihedral angles of 9.18° and 11.60° with two benzene rings (C5—C10) and (C14—C19), respectively. The crystal packing is stabilized by van der Waals forces.

For related literature, see: Aggarwal et al. (2003); Claramunt et al. (2006); Hayter et al. (2006); Stephen & Swaminathan (2006).

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. View of (I), showing the atom-labeling scheme. Displacement ellipsoids are drawn at the 50% probability level.
[Figure 2] Fig. 2. Part of the crystal structure of (I). ORTEP view of the dimer formed by H-bonding of one independent molecule with its -x, 1 - y, -z symmetry counterpart. The dashed line indicates the intermolecular N—H···N hydrogen bonds.
3-(4-tert-Butylphenyl)-5-(biphenyl-4-yl)-1H-pyrazole top
Crystal data top
C25H24N2Z = 2
Mr = 352.46F(000) = 376
Triclinic, P1Dx = 1.199 Mg m3
Hall symbol: -P 1Melting point: 495 K
a = 6.1119 (6) ÅMo Kα radiation, λ = 0.71073 Å
b = 12.0498 (11) ÅCell parameters from 1534 reflections
c = 13.9657 (13) Åθ = 2.5–24.3°
α = 100.158 (2)°µ = 0.07 mm1
β = 95.028 (2)°T = 292 K
γ = 103.283 (2)°Block, colorless
V = 976.47 (16) Å30.30 × 0.16 × 0.10 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
2481 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.023
Graphite monochromatorθmax = 25.5°, θmin = 1.5°
Detector resolution: 0 pixels mm-1h = 77
φ and ω scansk = 1414
6143 measured reflectionsl = 1615
3570 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.060Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.184H atoms treated by a mixture of independent and constrained refinement
S = 1.10 w = 1/[σ2(Fo2) + (0.0796P)2 + 0.2893P]
where P = (Fo2 + 2Fc2)/3
3570 reflections(Δ/σ)max = 0.001
250 parametersΔρmax = 0.22 e Å3
0 restraintsΔρmin = 0.23 e Å3
Crystal data top
C25H24N2γ = 103.283 (2)°
Mr = 352.46V = 976.47 (16) Å3
Triclinic, P1Z = 2
a = 6.1119 (6) ÅMo Kα radiation
b = 12.0498 (11) ŵ = 0.07 mm1
c = 13.9657 (13) ÅT = 292 K
α = 100.158 (2)°0.30 × 0.16 × 0.10 mm
β = 95.028 (2)°
Data collection top
Bruker SMART CCD area-detector
diffractometer
2481 reflections with I > 2σ(I)
6143 measured reflectionsRint = 0.023
3570 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0600 restraints
wR(F2) = 0.184H atoms treated by a mixture of independent and constrained refinement
S = 1.10Δρmax = 0.22 e Å3
3570 reflectionsΔρmin = 0.23 e Å3
250 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.7158 (7)0.3551 (3)0.5414 (2)0.0950 (13)
H1A0.66430.42300.56560.142*
H1B0.85640.37800.51580.142*
H1C0.73820.31540.59390.142*
C20.6293 (6)0.1697 (3)0.4199 (3)0.0783 (10)
H2A0.65930.13070.47200.117*
H2B0.76720.19620.39340.117*
H2C0.51920.11670.36920.117*
C30.3255 (7)0.2309 (5)0.5034 (3)0.123 (2)
H3A0.21620.17510.45420.184*
H3B0.26390.29550.52700.184*
H3C0.36100.19500.55690.184*
C40.5378 (5)0.2736 (2)0.4597 (2)0.0536 (7)
C50.4971 (4)0.3378 (2)0.37709 (18)0.0449 (6)
C60.6779 (5)0.4085 (3)0.3445 (2)0.0563 (8)
H60.82470.41560.37350.068*
C70.6464 (5)0.4678 (3)0.2712 (2)0.0539 (7)
H70.77190.51380.25170.065*
C80.4300 (4)0.4606 (2)0.22552 (18)0.0403 (6)
C90.2523 (4)0.3885 (2)0.25587 (19)0.0477 (7)
H90.10570.37970.22580.057*
C100.2846 (4)0.3289 (2)0.3294 (2)0.0506 (7)
H100.15900.28120.34740.061*
C110.3994 (4)0.5269 (2)0.14872 (18)0.0404 (6)
C120.5617 (4)0.6131 (2)0.12097 (18)0.0419 (6)
H120.71350.64060.14780.050*
C130.4531 (4)0.6495 (2)0.04618 (18)0.0378 (6)
C140.5372 (4)0.7374 (2)0.01143 (17)0.0380 (6)
C150.7680 (4)0.7856 (2)0.00671 (18)0.0421 (6)
H150.87050.76200.03340.051*
C160.8468 (4)0.8678 (2)0.06062 (19)0.0438 (6)
H161.00240.89790.05680.053*
C170.7011 (4)0.9072 (2)0.12046 (18)0.0395 (6)
C180.4706 (4)0.8583 (2)0.1253 (2)0.0520 (7)
H180.36850.88210.16550.062*
C190.3893 (4)0.7753 (2)0.0721 (2)0.0488 (7)
H190.23380.74430.07670.059*
C200.7866 (4)0.9963 (2)0.17797 (18)0.0420 (6)
C210.9742 (5)0.9931 (3)0.2268 (2)0.0577 (8)
H211.04730.93410.22290.069*
C221.0547 (5)1.0752 (3)0.2810 (2)0.0663 (9)
H221.17991.07080.31350.080*
C230.9497 (5)1.1638 (3)0.2871 (2)0.0647 (9)
H231.00371.21980.32320.078*
C240.7637 (6)1.1687 (3)0.2389 (2)0.0623 (8)
H240.69261.22850.24260.075*
C250.6814 (5)1.0863 (2)0.1853 (2)0.0495 (7)
H250.55491.09060.15380.059*
N10.2007 (3)0.51032 (18)0.09379 (15)0.0449 (5)
N20.2365 (4)0.58635 (19)0.03297 (17)0.0442 (6)
H20.148 (5)0.580 (2)0.014 (2)0.053*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.147 (4)0.081 (3)0.055 (2)0.033 (2)0.021 (2)0.0170 (19)
C20.104 (3)0.067 (2)0.075 (2)0.037 (2)0.007 (2)0.0256 (18)
C30.086 (3)0.219 (5)0.119 (4)0.064 (3)0.047 (3)0.127 (4)
C40.0585 (18)0.0610 (18)0.0472 (16)0.0205 (14)0.0046 (13)0.0204 (14)
C50.0501 (16)0.0498 (15)0.0380 (14)0.0182 (12)0.0046 (12)0.0101 (12)
C60.0417 (16)0.074 (2)0.0564 (17)0.0158 (14)0.0034 (13)0.0252 (15)
C70.0397 (15)0.0643 (18)0.0602 (18)0.0090 (13)0.0027 (13)0.0267 (15)
C80.0406 (14)0.0394 (13)0.0392 (14)0.0105 (11)0.0011 (11)0.0054 (11)
C90.0365 (14)0.0543 (16)0.0512 (16)0.0086 (12)0.0027 (12)0.0159 (13)
C100.0421 (15)0.0571 (17)0.0547 (16)0.0079 (12)0.0075 (13)0.0218 (14)
C110.0374 (14)0.0404 (13)0.0416 (14)0.0100 (11)0.0011 (11)0.0060 (11)
C120.0352 (13)0.0421 (14)0.0447 (15)0.0063 (11)0.0036 (11)0.0081 (11)
C130.0291 (13)0.0393 (13)0.0440 (14)0.0081 (10)0.0047 (10)0.0063 (11)
C140.0384 (14)0.0362 (13)0.0385 (13)0.0106 (10)0.0025 (11)0.0047 (11)
C150.0348 (13)0.0431 (14)0.0476 (15)0.0098 (11)0.0045 (11)0.0115 (12)
C160.0336 (13)0.0421 (14)0.0552 (16)0.0070 (11)0.0016 (12)0.0143 (12)
C170.0391 (14)0.0383 (13)0.0413 (14)0.0120 (11)0.0032 (11)0.0064 (11)
C180.0387 (15)0.0654 (18)0.0601 (18)0.0186 (13)0.0016 (13)0.0291 (15)
C190.0307 (14)0.0599 (17)0.0591 (17)0.0097 (12)0.0034 (12)0.0239 (14)
C200.0408 (14)0.0431 (14)0.0431 (14)0.0119 (11)0.0008 (11)0.0119 (12)
C210.0525 (17)0.0647 (18)0.0658 (19)0.0228 (14)0.0088 (15)0.0281 (16)
C220.0474 (17)0.084 (2)0.079 (2)0.0188 (16)0.0214 (16)0.0391 (19)
C230.066 (2)0.0635 (19)0.068 (2)0.0078 (16)0.0062 (17)0.0334 (16)
C240.077 (2)0.0521 (17)0.0641 (19)0.0243 (15)0.0033 (17)0.0216 (15)
C250.0498 (16)0.0502 (16)0.0527 (16)0.0184 (13)0.0076 (13)0.0132 (13)
N10.0370 (12)0.0502 (13)0.0485 (13)0.0094 (10)0.0002 (10)0.0174 (10)
N20.0321 (12)0.0523 (13)0.0471 (13)0.0061 (10)0.0015 (9)0.0164 (11)
Geometric parameters (Å, º) top
C1—C41.532 (4)C12—H120.9300
C1—H1A0.9600C13—N21.346 (3)
C1—H1B0.9600C13—C141.468 (3)
C1—H1C0.9600C14—C151.387 (3)
C2—C41.523 (4)C14—C191.391 (3)
C2—H2A0.9600C15—C161.374 (3)
C2—H2B0.9600C15—H150.9300
C2—H2C0.9600C16—C171.386 (3)
C3—C41.505 (4)C16—H160.9300
C3—H3A0.9600C17—C181.387 (3)
C3—H3B0.9600C17—C201.480 (3)
C3—H3C0.9600C18—C191.378 (4)
C4—C51.531 (3)C18—H180.9300
C5—C101.379 (4)C19—H190.9300
C5—C61.394 (4)C20—C211.389 (4)
C6—C71.373 (4)C20—C251.395 (3)
C6—H60.9300C21—C221.378 (4)
C7—C81.395 (4)C21—H210.9300
C7—H70.9300C22—C231.377 (4)
C8—C91.375 (3)C22—H220.9300
C8—C111.470 (3)C23—C241.378 (4)
C9—C101.378 (3)C23—H230.9300
C9—H90.9300C24—C251.378 (4)
C10—H100.9300C24—H240.9300
C11—N11.332 (3)C25—H250.9300
C11—C121.396 (3)N1—N21.350 (3)
C12—C131.378 (3)N2—H20.79 (3)
C4—C1—H1A109.5C13—C12—H12126.7
C4—C1—H1B109.5C11—C12—H12126.7
H1A—C1—H1B109.5N2—C13—C12105.5 (2)
C4—C1—H1C109.5N2—C13—C14123.3 (2)
H1A—C1—H1C109.5C12—C13—C14131.2 (2)
H1B—C1—H1C109.5C15—C14—C19117.8 (2)
C4—C2—H2A109.5C15—C14—C13120.8 (2)
C4—C2—H2B109.5C19—C14—C13121.4 (2)
H2A—C2—H2B109.5C16—C15—C14120.8 (2)
C4—C2—H2C109.5C16—C15—H15119.6
H2A—C2—H2C109.5C14—C15—H15119.6
H2B—C2—H2C109.5C15—C16—C17121.9 (2)
C4—C3—H3A109.5C15—C16—H16119.0
C4—C3—H3B109.5C17—C16—H16119.0
H3A—C3—H3B109.5C16—C17—C18117.1 (2)
C4—C3—H3C109.5C16—C17—C20121.7 (2)
H3A—C3—H3C109.5C18—C17—C20121.2 (2)
H3B—C3—H3C109.5C19—C18—C17121.6 (2)
C3—C4—C2108.8 (3)C19—C18—H18119.2
C3—C4—C5112.5 (2)C17—C18—H18119.2
C2—C4—C5109.4 (2)C18—C19—C14120.8 (2)
C3—C4—C1108.4 (3)C18—C19—H19119.6
C2—C4—C1108.1 (3)C14—C19—H19119.6
C5—C4—C1109.5 (2)C21—C20—C25117.6 (2)
C10—C5—C6115.8 (2)C21—C20—C17121.2 (2)
C10—C5—C4123.2 (2)C25—C20—C17121.2 (2)
C6—C5—C4120.9 (2)C22—C21—C20121.7 (3)
C7—C6—C5122.2 (3)C22—C21—H21119.1
C7—C6—H6118.9C20—C21—H21119.1
C5—C6—H6118.9C23—C22—C21119.9 (3)
C6—C7—C8121.3 (3)C23—C22—H22120.0
C6—C7—H7119.4C21—C22—H22120.0
C8—C7—H7119.4C22—C23—C24119.2 (3)
C9—C8—C7116.4 (2)C22—C23—H23120.4
C9—C8—C11123.1 (2)C24—C23—H23120.4
C7—C8—C11120.5 (2)C25—C24—C23121.0 (3)
C8—C9—C10122.1 (2)C25—C24—H24119.5
C8—C9—H9119.0C23—C24—H24119.5
C10—C9—H9119.0C24—C25—C20120.5 (3)
C9—C10—C5122.1 (3)C24—C25—H25119.8
C9—C10—H10119.0C20—C25—H25119.8
C5—C10—H10119.0C11—N1—N2105.7 (2)
N1—C11—C12109.7 (2)C13—N2—N1112.4 (2)
N1—C11—C8122.4 (2)C13—N2—H2124 (2)
C12—C11—C8127.9 (2)N1—N2—H2121 (2)
C13—C12—C11106.6 (2)
C3—C4—C5—C1017.5 (4)C19—C14—C15—C160.2 (4)
C2—C4—C5—C10103.6 (3)C13—C14—C15—C16180.0 (2)
C1—C4—C5—C10138.2 (3)C14—C15—C16—C170.9 (4)
C3—C4—C5—C6163.6 (3)C15—C16—C17—C181.2 (4)
C2—C4—C5—C675.3 (3)C15—C16—C17—C20179.6 (2)
C1—C4—C5—C642.9 (4)C16—C17—C18—C190.9 (4)
C10—C5—C6—C71.5 (4)C20—C17—C18—C19180.0 (3)
C4—C5—C6—C7179.5 (3)C17—C18—C19—C140.2 (4)
C5—C6—C7—C80.2 (5)C15—C14—C19—C180.2 (4)
C6—C7—C8—C91.8 (4)C13—C14—C19—C18179.7 (2)
C6—C7—C8—C11178.6 (3)C16—C17—C20—C2141.9 (4)
C7—C8—C9—C101.8 (4)C18—C17—C20—C21137.3 (3)
C11—C8—C9—C10178.7 (2)C16—C17—C20—C25138.3 (3)
C8—C9—C10—C50.0 (4)C18—C17—C20—C2542.5 (4)
C6—C5—C10—C91.6 (4)C25—C20—C21—C220.2 (4)
C4—C5—C10—C9179.4 (3)C17—C20—C21—C22179.6 (3)
C9—C8—C11—N19.2 (4)C20—C21—C22—C230.5 (5)
C7—C8—C11—N1170.4 (2)C21—C22—C23—C240.4 (5)
C9—C8—C11—C12171.1 (3)C22—C23—C24—C250.2 (5)
C7—C8—C11—C129.4 (4)C23—C24—C25—C200.6 (4)
N1—C11—C12—C130.2 (3)C21—C20—C25—C240.4 (4)
C8—C11—C12—C13180.0 (2)C17—C20—C25—C24179.8 (2)
C11—C12—C13—N20.4 (3)C12—C11—N1—N20.8 (3)
C11—C12—C13—C14179.9 (2)C8—C11—N1—N2179.4 (2)
N2—C13—C14—C15168.9 (2)C12—C13—N2—N11.0 (3)
C12—C13—C14—C1511.4 (4)C14—C13—N2—N1179.3 (2)
N2—C13—C14—C1911.3 (4)C11—N1—N2—C131.2 (3)
C12—C13—C14—C19168.4 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···N1i0.79 (3)2.25 (3)2.940 (3)146 (3)
Symmetry code: (i) x, y+1, z.

Experimental details

Crystal data
Chemical formulaC25H24N2
Mr352.46
Crystal system, space groupTriclinic, P1
Temperature (K)292
a, b, c (Å)6.1119 (6), 12.0498 (11), 13.9657 (13)
α, β, γ (°)100.158 (2), 95.028 (2), 103.283 (2)
V3)976.47 (16)
Z2
Radiation typeMo Kα
µ (mm1)0.07
Crystal size (mm)0.30 × 0.16 × 0.10
Data collection
DiffractometerBruker SMART CCD area-detector
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
6143, 3570, 2481
Rint0.023
(sin θ/λ)max1)0.606
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.060, 0.184, 1.10
No. of reflections3570
No. of parameters250
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.22, 0.23

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1999), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 2001), SHELXTL.

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···N1i0.79 (3)2.25 (3)2.940 (3)146 (3)
Symmetry code: (i) x, y+1, z.
 

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